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Parabutlerite |
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Plasil J, Petricek V, Majzlan J |
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Acta Crystallographica B73 (2017) 856-862 |
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A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O |
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Locality: Alcaparrosa mine, Chile |
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_database_code_amcsd 0021044 |
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7.2226 7.393 20.0542 90 90 90 P2_12_12_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 .2889 .24977 .62484 .0150 .0150 .0061 .0239 .0019 -.0008 -.0016 |
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Fe2 .2884 .74975 .62538 .0133 .0110 .0069 .0220 .0001 -.0007 .0000 |
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S1 .65847 .0007 .62343 .0117 .0103 .0106 .0141 .0005 .0010 -.0042 |
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S2 -.07744 .5008 .62766 .0149 .0102 .0159 .0187 -.0004 .0023 .0055 |
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O1 .5477 .1590 .6368 .037 .012 .010 .088 .007 -.014 -.011 |
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O2 .0330 .6617 .6113 .027 .022 .009 .051 -.002 -.012 -.003 |
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OH3 .1935 .9969 .62704 .0190 .0142 .0049 .0377 -.001 .0026 .011 |
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Wat4 .3198 .7680 .5233 .052 .084 .044 .027 -.004 .031 -.014 |
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O5 -.2392 .4982 .58559 .0361 .0200 .0237 .064 .004 -.0198 -.001 |
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O6 .8170 .9966 .6664 .0444 .039 .0215 .073 .000 -.038 -.014 |
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Wat7 .2675 .7370 .7261 .046 .061 .058 .017 -.018 -.009 .012 |
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OH8 .3857 .5006 .6253 .0406 .0156 .0059 .100 .000 -.0072 -.023 |
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Wat9 .2655 .2581 .7287 .049 .062 .058 .026 .005 -.009 -.010 |
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O10 .0343 .3368 .6133 .027 .006 .011 .064 .001 -.003 -.006 |
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O11 -.1230 .5009 .69739 .0701 .078 .105 .028 .021 .021 -.001 |
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O12 .5441 .8349 .6343 .037 .012 .010 .089 .001 .000 .003 |
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O13 .7096 .9932 .55450 .086 .117 .116 .026 .019 .040 .010 |
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Wat14 .3148 .2398 .5236 .057 .072 .066 .033 -.012 .024 -.019 |
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